1-(3,5-dimethylphenyl)-3-(pentylcarbamothioylamino)thiourea

C15H24N4S2 — CID 8655074

IUPAC1-(3,5-dimethylphenyl)-3-(pentylcarbamothioylamino)thiourea
SMILESCCCCCNC(=S)NNC(=S)Nc1cc(C)cc(C)c1
InChIInChI=1S/C15H24N4S2/c1-4-5-6-7-16-14(20)18-19-15(21)17-13-9-11(2)8-12(3)10-13/h8-10H,4-7H2,1-3H3,(H2,16,18,20)(H2,17,19,21)
InChIKeyZFPSDKUZJABFCO-UHFFFAOYSA-N
MW324.52 g/mol
LogP3.16
Rot. Bonds5

About 1-(3,5-dimethylphenyl)-3-(pentylcarbamothioylamino)thiourea

1-(3,5-dimethylphenyl)-3-(pentylcarbamothioylamino)thiourea (PubChem CID 8655074) has the molecular formula C15H24N4S2 and a molecular weight of 324.52 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-(pentylcarbamothioylamino)thiourea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-(pentylcarbamothioylamino)thiourea
PubChem CID8655074
Molecular FormulaC15H24N4S2
Molecular Weight324.52 g/mol
Exact Mass324.14
IUPAC Name1-(3,5-dimethylphenyl)-3-(pentylcarbamothioylamino)thiourea
SMILESCCCCCNC(=S)NNC(=S)Nc1cc(C)cc(C)c1
InChIInChI=1S/C15H24N4S2/c1-4-5-6-7-16-14(20)18-19-15(21)17-13-9-11(2)8-12(3)10-13/h8-10H,4-7H2,1-3H3,(H2,16,18,20)(H2,17,19,21)
InChIKeyZFPSDKUZJABFCO-UHFFFAOYSA-N
XLogP3.16
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.52
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(3,5-dimethylphenyl)-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea
CID 2422712
1-(3-methylphenyl)-3-nonylthiourea
CID 19651083
1-(3-bromo-5-methylphenyl)-3-butylthiourea
CID 107582958
1-butyl-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea
CID 8618117
1-(3,5-dimethylphenyl)-3-(3-hydroxypropyl)thiourea
CID 2171398
1-hexyl-3-(hexylcarbamothioylamino)thiourea
CID 71356977
1-(3,5-dichlorophenyl)-3-pentylthiourea
CID 3716140
1-(4-methylphenyl)-3-(propylcarbamothioylamino)thiourea
CID 7988089
1-decyl-3-(3,4-dimethylphenyl)thiourea
CID 19651197
1-(3-bromophenyl)-3-hexylthiourea
CID 9234398
1-butyl-3-(butylcarbamothioylamino)thiourea
CID 5386096
1-[2-chloro-4-(hexylcarbamothioylamino)phenyl]-3-hexylthiourea
CID 20787837

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-(pentylcarbamothioylamino)thiourea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-(pentylcarbamothioylamino)thiourea (CID 8655074) is 1-(3,5-dimethylphenyl)-3-(pentylcarbamothioylamino)thiourea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-(pentylcarbamothioylamino)thiourea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-(pentylcarbamothioylamino)thiourea is CCCCCNC(=S)NNC(=S)Nc1cc(C)cc(C)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-(pentylcarbamothioylamino)thiourea?
The InChIKey is ZFPSDKUZJABFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4S2/c1-4-5-6-7-16-14(20)18-19-15(21)17-13-9-11(2)8-12(3)10-13/h8-10H,4-7H2,1-3H3,(H2,16,18,20)(H2,17,19,21).
What are the key properties of 1-(3,5-dimethylphenyl)-3-(pentylcarbamothioylamino)thiourea?
1-(3,5-dimethylphenyl)-3-(pentylcarbamothioylamino)thiourea has a molecular weight of 324.52 g/mol, XLogP of 3.16, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-(pentylcarbamothioylamino)thiourea is sourced from PubChem (CID 8655074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).