1-ethyl-3-[(Z)-[(1Z)-1-(ethylcarbamothioylhydrazinylidene)-1-(4-methylsulfonylmorpholin-2-yl)propan-2-ylidene]amino]thiourea

C14H27N7O3S3 — CID 162740764

IUPAC1-ethyl-3-[(Z)-[(1Z)-1-(ethylcarbamothioylhydrazinylidene)-1-(4-methylsulfonylmorpholin-2-yl)propan-2-ylidene]amino]thiourea
SMILESCCNC(=S)N/N=C(C)\C(=N\NC(=S)NCC)C1CN(S(C)(=O)=O)CCO1
InChIInChI=1S/C14H27N7O3S3/c1-5-15-13(25)19-17-10(3)12(18-20-14(26)16-6-2)11-9-21(7-8-24-11)27(4,22)23/h11H,5-9H2,1-4H3,(H2,15,19,25)(H2,16,20,26)/b17-10-,18-12-
InChIKeyRZYQCDCSTPVEMH-NGEVDRGDSA-N
MW437.62 g/mol
LogP-0.65
Rot. Bonds7

About 1-ethyl-3-[(Z)-[(1Z)-1-(ethylcarbamothioylhydrazinylidene)-1-(4-methylsulfonylmorpholin-2-yl)propan-2-ylidene]amino]thiourea

1-ethyl-3-[(Z)-[(1Z)-1-(ethylcarbamothioylhydrazinylidene)-1-(4-methylsulfonylmorpholin-2-yl)propan-2-ylidene]amino]thiourea (PubChem CID 162740764) has the molecular formula C14H27N7O3S3 and a molecular weight of 437.62 g/mol. Its IUPAC name is 1-ethyl-3-[(Z)-[(1Z)-1-(ethylcarbamothioylhydrazinylidene)-1-(4-methylsulfonylmorpholin-2-yl)propan-2-ylidene]amino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(Z)-[(1Z)-1-(ethylcarbamothioylhydrazinylidene)-1-(4-methylsulfonylmorpholin-2-yl)propan-2-ylidene]amino]thiourea
PubChem CID162740764
Molecular FormulaC14H27N7O3S3
Molecular Weight437.62 g/mol
Exact Mass437.13
IUPAC Name1-ethyl-3-[(Z)-[(1Z)-1-(ethylcarbamothioylhydrazinylidene)-1-(4-methylsulfonylmorpholin-2-yl)propan-2-ylidene]amino]thiourea
SMILESCCNC(=S)N/N=C(C)\C(=N\NC(=S)NCC)C1CN(S(C)(=O)=O)CCO1
InChIInChI=1S/C14H27N7O3S3/c1-5-15-13(25)19-17-10(3)12(18-20-14(26)16-6-2)11-9-21(7-8-24-11)27(4,22)23/h11H,5-9H2,1-4H3,(H2,15,19,25)(H2,16,20,26)/b17-10-,18-12-
InChIKeyRZYQCDCSTPVEMH-NGEVDRGDSA-N
XLogP-0.65
TPSA119.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.62
LogP ≤ 5-0.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[(E)-[(1E)-1-(ethylcarbamothioylhydrazinylidene)-1-morpholin-2-ylpropan-2-ylidene]amino]thiourea
CID 162740752
4-methylsulfonylmorpholine-2-carbohydrazide
CID 86767791
N-ethyl-4-methylsulfonylpiperazine-1-carbothioamide
CID 19687943
4-(dimethylsulfamoyl)morpholine-2-carbothioamide
CID 79674162
4-(methylsulfonylmethylsulfonyl)morpholine-2-carboxylic acid
CID 82839163
2-ethyl-4-methyl-N-[[(2S)-4-methylsulfonylmorpholin-2-yl]methyl]-1,3-oxazole-5-carboxamide
CID 99927603
2-ethyl-4-methyl-N-[(4-methylsulfonylmorpholin-2-yl)methyl]-1,3-oxazole-5-carboxamide
CID 77079880
methyl 3-(2-carbamothioylmorpholin-4-yl)sulfonylpropanoate
CID 79680830
methyl 4-butylsulfonylmorpholine-2-carboxylate
CID 78927085
4-(1-ethylimidazol-4-yl)sulfonylmorpholine-2-carboxylic acid
CID 79372670
3,5-dichloro-4-methyl-N-[(4-methylsulfonylmorpholin-2-yl)methyl]benzamide
CID 72894552
methyl 4-(1-ethylimidazol-4-yl)sulfonylmorpholine-2-carboxylate
CID 79472731

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(Z)-[(1Z)-1-(ethylcarbamothioylhydrazinylidene)-1-(4-methylsulfonylmorpholin-2-yl)propan-2-ylidene]amino]thiourea?
The IUPAC name of 1-ethyl-3-[(Z)-[(1Z)-1-(ethylcarbamothioylhydrazinylidene)-1-(4-methylsulfonylmorpholin-2-yl)propan-2-ylidene]amino]thiourea (CID 162740764) is 1-ethyl-3-[(Z)-[(1Z)-1-(ethylcarbamothioylhydrazinylidene)-1-(4-methylsulfonylmorpholin-2-yl)propan-2-ylidene]amino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(Z)-[(1Z)-1-(ethylcarbamothioylhydrazinylidene)-1-(4-methylsulfonylmorpholin-2-yl)propan-2-ylidene]amino]thiourea?
The canonical SMILES for 1-ethyl-3-[(Z)-[(1Z)-1-(ethylcarbamothioylhydrazinylidene)-1-(4-methylsulfonylmorpholin-2-yl)propan-2-ylidene]amino]thiourea is CCNC(=S)N/N=C(C)\C(=N\NC(=S)NCC)C1CN(S(C)(=O)=O)CCO1.
What is the InChIKey of 1-ethyl-3-[(Z)-[(1Z)-1-(ethylcarbamothioylhydrazinylidene)-1-(4-methylsulfonylmorpholin-2-yl)propan-2-ylidene]amino]thiourea?
The InChIKey is RZYQCDCSTPVEMH-NGEVDRGDSA-N. The full InChI is InChI=1S/C14H27N7O3S3/c1-5-15-13(25)19-17-10(3)12(18-20-14(26)16-6-2)11-9-21(7-8-24-11)27(4,22)23/h11H,5-9H2,1-4H3,(H2,15,19,25)(H2,16,20,26)/b17-10-,18-12-.
What are the key properties of 1-ethyl-3-[(Z)-[(1Z)-1-(ethylcarbamothioylhydrazinylidene)-1-(4-methylsulfonylmorpholin-2-yl)propan-2-ylidene]amino]thiourea?
1-ethyl-3-[(Z)-[(1Z)-1-(ethylcarbamothioylhydrazinylidene)-1-(4-methylsulfonylmorpholin-2-yl)propan-2-ylidene]amino]thiourea has a molecular weight of 437.62 g/mol, XLogP of -0.65, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(Z)-[(1Z)-1-(ethylcarbamothioylhydrazinylidene)-1-(4-methylsulfonylmorpholin-2-yl)propan-2-ylidene]amino]thiourea is sourced from PubChem (CID 162740764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).