1-cyclohexyl-3-[(4-nitrophenyl)carbamothioylamino]thiourea

C14H19N5O2S2 — CID 3560397

IUPAC1-cyclohexyl-3-[(4-nitrophenyl)carbamothioylamino]thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)NNC(=S)NC2CCCCC2)cc1
InChIInChI=1S/C14H19N5O2S2/c20-19(21)12-8-6-11(7-9-12)16-14(23)18-17-13(22)15-10-4-2-1-3-5-10/h6-10H,1-5H2,(H2,15,17,22)(H2,16,18,23)
InChIKeyBLAHWRZURKUQMJ-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.59
Rot. Bonds3

About 1-cyclohexyl-3-[(4-nitrophenyl)carbamothioylamino]thiourea

1-cyclohexyl-3-[(4-nitrophenyl)carbamothioylamino]thiourea (PubChem CID 3560397) has the molecular formula C14H19N5O2S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(4-nitrophenyl)carbamothioylamino]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(4-nitrophenyl)carbamothioylamino]thiourea
PubChem CID3560397
Molecular FormulaC14H19N5O2S2
Molecular Weight353.47 g/mol
Exact Mass353.10
IUPAC Name1-cyclohexyl-3-[(4-nitrophenyl)carbamothioylamino]thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)NNC(=S)NC2CCCCC2)cc1
InChIInChI=1S/C14H19N5O2S2/c20-19(21)12-8-6-11(7-9-12)16-14(23)18-17-13(22)15-10-4-2-1-3-5-10/h6-10H,1-5H2,(H2,15,17,22)(H2,16,18,23)
InChIKeyBLAHWRZURKUQMJ-UHFFFAOYSA-N
XLogP2.59
TPSA91.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-cyclooctyl-3-(4-nitrophenyl)thiourea
CID 8627304
1-(4-chlorophenyl)-3-(cyclopentylcarbamothioylamino)thiourea
CID 971925
N-[(4-nitrophenyl)carbamothioyl]cyclohexanecarboxamide
CID 3335172
N-[(4-nitrophenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924453
1-cyclohexyl-3-(2,4-dinitroanilino)thiourea
CID 8657125
2-(cyclohexylcarbamothioylamino)-4-nitrophenolate
CID 8684631
N-cyclododecyl-4-nitrobenzamide
CID 19168070
1-(4-chlorophenyl)-3-cyclododecylthiourea
CID 17263329
1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676
1-cycloheptyl-3-phenylthiourea
CID 4085620
1-(dicyclohexylmethyl)-3-(4-nitrophenyl)urea
CID 67647172
N-cycloheptyl-3-(4-nitrophenyl)prop-2-enamide
CID 3655880

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(4-nitrophenyl)carbamothioylamino]thiourea?
The IUPAC name of 1-cyclohexyl-3-[(4-nitrophenyl)carbamothioylamino]thiourea (CID 3560397) is 1-cyclohexyl-3-[(4-nitrophenyl)carbamothioylamino]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[(4-nitrophenyl)carbamothioylamino]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[(4-nitrophenyl)carbamothioylamino]thiourea is O=[N+]([O-])c1ccc(NC(=S)NNC(=S)NC2CCCCC2)cc1.
What is the InChIKey of 1-cyclohexyl-3-[(4-nitrophenyl)carbamothioylamino]thiourea?
The InChIKey is BLAHWRZURKUQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2S2/c20-19(21)12-8-6-11(7-9-12)16-14(23)18-17-13(22)15-10-4-2-1-3-5-10/h6-10H,1-5H2,(H2,15,17,22)(H2,16,18,23).
What are the key properties of 1-cyclohexyl-3-[(4-nitrophenyl)carbamothioylamino]thiourea?
1-cyclohexyl-3-[(4-nitrophenyl)carbamothioylamino]thiourea has a molecular weight of 353.47 g/mol, XLogP of 2.59, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(4-nitrophenyl)carbamothioylamino]thiourea is sourced from PubChem (CID 3560397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).