1-[[1-[4-(2-aminoethyl)phenyl]-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-methylthiourea

C15H23N7S2 — CID 54119052

IUPAC1-[[1-[4-(2-aminoethyl)phenyl]-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-methylthiourea
SMILESCNC(=S)NN=C(C)C(=NNC(=S)NC)c1ccc(CCN)cc1
InChIInChI=1S/C15H23N7S2/c1-10(19-21-14(23)17-2)13(20-22-15(24)18-3)12-6-4-11(5-7-12)8-9-16/h4-7H,8-9,16H2,1-3H3,(H2,17,21,23)(H2,18,22,24)
InChIKeyNMIXCSZDFASPOV-UHFFFAOYSA-N
MW365.53 g/mol
LogP0.46
Rot. Bonds6

About 1-[[1-[4-(2-aminoethyl)phenyl]-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-methylthiourea

1-[[1-[4-(2-aminoethyl)phenyl]-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-methylthiourea (PubChem CID 54119052) has the molecular formula C15H23N7S2 and a molecular weight of 365.53 g/mol. Its IUPAC name is 1-[[1-[4-(2-aminoethyl)phenyl]-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-methylthiourea.

Molecular Properties

Compound Name1-[[1-[4-(2-aminoethyl)phenyl]-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-methylthiourea
PubChem CID54119052
Molecular FormulaC15H23N7S2
Molecular Weight365.53 g/mol
Exact Mass365.15
IUPAC Name1-[[1-[4-(2-aminoethyl)phenyl]-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-methylthiourea
SMILESCNC(=S)NN=C(C)C(=NNC(=S)NC)c1ccc(CCN)cc1
InChIInChI=1S/C15H23N7S2/c1-10(19-21-14(23)17-2)13(20-22-15(24)18-3)12-6-4-11(5-7-12)8-9-16/h4-7H,8-9,16H2,1-3H3,(H2,17,21,23)(H2,18,22,24)
InChIKeyNMIXCSZDFASPOV-UHFFFAOYSA-N
XLogP0.46
TPSA98.86 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.53
LogP ≤ 50.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[4-(2-aminoethyl)phenyl]-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-methylthiourea?
The IUPAC name of 1-[[1-[4-(2-aminoethyl)phenyl]-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-methylthiourea (CID 54119052) is 1-[[1-[4-(2-aminoethyl)phenyl]-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-methylthiourea.
What is the SMILES notation for 1-[[1-[4-(2-aminoethyl)phenyl]-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-methylthiourea?
The canonical SMILES for 1-[[1-[4-(2-aminoethyl)phenyl]-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-methylthiourea is CNC(=S)NN=C(C)C(=NNC(=S)NC)c1ccc(CCN)cc1.
What is the InChIKey of 1-[[1-[4-(2-aminoethyl)phenyl]-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-methylthiourea?
The InChIKey is NMIXCSZDFASPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N7S2/c1-10(19-21-14(23)17-2)13(20-22-15(24)18-3)12-6-4-11(5-7-12)8-9-16/h4-7H,8-9,16H2,1-3H3,(H2,17,21,23)(H2,18,22,24).
What are the key properties of 1-[[1-[4-(2-aminoethyl)phenyl]-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-methylthiourea?
1-[[1-[4-(2-aminoethyl)phenyl]-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-methylthiourea has a molecular weight of 365.53 g/mol, XLogP of 0.46, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[4-(2-aminoethyl)phenyl]-1-(methylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-3-methylthiourea is sourced from PubChem (CID 54119052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).