1-(4-methylphenyl)-3-(propylcarbamothioylamino)thiourea

C12H18N4S2 — CID 7988089

IUPAC1-(4-methylphenyl)-3-(propylcarbamothioylamino)thiourea
SMILESCCCNC(=S)NNC(=S)Nc1ccc(C)cc1
InChIInChI=1S/C12H18N4S2/c1-3-8-13-11(17)15-16-12(18)14-10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3,(H2,13,15,17)(H2,14,16,18)
InChIKeyNVWNOBDOZSKWHU-UHFFFAOYSA-N
MW282.44 g/mol
LogP2.07
Rot. Bonds3

About 1-(4-methylphenyl)-3-(propylcarbamothioylamino)thiourea

1-(4-methylphenyl)-3-(propylcarbamothioylamino)thiourea (PubChem CID 7988089) has the molecular formula C12H18N4S2 and a molecular weight of 282.44 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-(propylcarbamothioylamino)thiourea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-(propylcarbamothioylamino)thiourea
PubChem CID7988089
Molecular FormulaC12H18N4S2
Molecular Weight282.44 g/mol
Exact Mass282.10
IUPAC Name1-(4-methylphenyl)-3-(propylcarbamothioylamino)thiourea
SMILESCCCNC(=S)NNC(=S)Nc1ccc(C)cc1
InChIInChI=1S/C12H18N4S2/c1-3-8-13-11(17)15-16-12(18)14-10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3,(H2,13,15,17)(H2,14,16,18)
InChIKeyNVWNOBDOZSKWHU-UHFFFAOYSA-N
XLogP2.07
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.44
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
CID 8001105
1-methyl-3-[(4-methylphenyl)carbamothioylamino]thiourea
CID 8001100
1-propyl-3-(4-sulfanylphenyl)thiourea
CID 43836141
1-(4-bromophenyl)-3-propylthiourea
CID 2244101
1-butyl-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea
CID 8618117
1-[4-(diethylamino)phenyl]-3-propylthiourea
CID 7942260
1-(4-methylsulfanylphenyl)-3-propylthiourea
CID 115573736
1-(3,5-dimethylphenyl)-3-(pentylcarbamothioylamino)thiourea
CID 8655074
1-(4-methylphenyl)-3-(octanoylamino)thiourea
CID 86107669
1-(4-ethylphenyl)-3-[3-(4-methylphenyl)propyl]thiourea
CID 100611547
1-(4-chlorophenyl)-3-[(4-methylphenyl)carbamothioylamino]urea
CID 832889
1-(4-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 2446999

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-(propylcarbamothioylamino)thiourea?
The IUPAC name of 1-(4-methylphenyl)-3-(propylcarbamothioylamino)thiourea (CID 7988089) is 1-(4-methylphenyl)-3-(propylcarbamothioylamino)thiourea.
What is the SMILES notation for 1-(4-methylphenyl)-3-(propylcarbamothioylamino)thiourea?
The canonical SMILES for 1-(4-methylphenyl)-3-(propylcarbamothioylamino)thiourea is CCCNC(=S)NNC(=S)Nc1ccc(C)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-(propylcarbamothioylamino)thiourea?
The InChIKey is NVWNOBDOZSKWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S2/c1-3-8-13-11(17)15-16-12(18)14-10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3,(H2,13,15,17)(H2,14,16,18).
What are the key properties of 1-(4-methylphenyl)-3-(propylcarbamothioylamino)thiourea?
1-(4-methylphenyl)-3-(propylcarbamothioylamino)thiourea has a molecular weight of 282.44 g/mol, XLogP of 2.07, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-(propylcarbamothioylamino)thiourea is sourced from PubChem (CID 7988089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).