1-cycloheptyl-3-[4-(cyclohexylcarbamothioylamino)butyl]thiourea

C19H36N4S2 — CID 131972404

IUPAC1-cycloheptyl-3-[4-(cyclohexylcarbamothioylamino)butyl]thiourea
SMILESS=C(NCCCCNC(=S)NC1CCCCC1)NC1CCCCCC1
InChIInChI=1S/C19H36N4S2/c24-18(22-16-10-4-1-2-5-11-16)20-14-8-9-15-21-19(25)23-17-12-6-3-7-13-17/h16-17H,1-15H2,(H2,20,22,24)(H2,21,23,25)
InChIKeyNIQGFWFRJZWWLO-UHFFFAOYSA-N
MW384.66 g/mol
LogP3.75
Rot. Bonds7

About 1-cycloheptyl-3-[4-(cyclohexylcarbamothioylamino)butyl]thiourea

1-cycloheptyl-3-[4-(cyclohexylcarbamothioylamino)butyl]thiourea (PubChem CID 131972404) has the molecular formula C19H36N4S2 and a molecular weight of 384.66 g/mol. Its IUPAC name is 1-cycloheptyl-3-[4-(cyclohexylcarbamothioylamino)butyl]thiourea.

Molecular Properties

Compound Name1-cycloheptyl-3-[4-(cyclohexylcarbamothioylamino)butyl]thiourea
PubChem CID131972404
Molecular FormulaC19H36N4S2
Molecular Weight384.66 g/mol
Exact Mass384.24
IUPAC Name1-cycloheptyl-3-[4-(cyclohexylcarbamothioylamino)butyl]thiourea
SMILESS=C(NCCCCNC(=S)NC1CCCCC1)NC1CCCCCC1
InChIInChI=1S/C19H36N4S2/c24-18(22-16-10-4-1-2-5-11-16)20-14-8-9-15-21-19(25)23-17-12-6-3-7-13-17/h16-17H,1-15H2,(H2,20,22,24)(H2,21,23,25)
InChIKeyNIQGFWFRJZWWLO-UHFFFAOYSA-N
XLogP3.75
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.66
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-3-[5-(cyclohexylcarbamothioylamino)pentyl]thiourea
CID 131972523
1-cyclopentyl-3-heptylthiourea
CID 19650876
1-cyclooctyl-3-propylthiourea
CID 19650537
4-(cyclohexylcarbamothioylamino)butanoate
CID 6999010
1-cyclopropyl-3-pentylthiourea
CID 19650722
1-cyclohexyl-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea
CID 9097915
1-cyclobutyl-3-(3-methoxypropyl)thiourea
CID 115617445
1-cyclopentyl-3-(2-methylsulfanylethyl)thiourea
CID 115760787
2-(cyclohexylcarbamothioylamino)ethyl-diethylazanium
CID 2350192
ethyl 4-(cyclopentylcarbamothioylamino)butanoate
CID 116508955
1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-oxopentyl]-3-cyclohexylthiourea
CID 87153919
1-cyclododecyl-3-(2-phenylethyl)thiourea
CID 17298455

Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-3-[4-(cyclohexylcarbamothioylamino)butyl]thiourea?
The IUPAC name of 1-cycloheptyl-3-[4-(cyclohexylcarbamothioylamino)butyl]thiourea (CID 131972404) is 1-cycloheptyl-3-[4-(cyclohexylcarbamothioylamino)butyl]thiourea.
What is the SMILES notation for 1-cycloheptyl-3-[4-(cyclohexylcarbamothioylamino)butyl]thiourea?
The canonical SMILES for 1-cycloheptyl-3-[4-(cyclohexylcarbamothioylamino)butyl]thiourea is S=C(NCCCCNC(=S)NC1CCCCC1)NC1CCCCCC1.
What is the InChIKey of 1-cycloheptyl-3-[4-(cyclohexylcarbamothioylamino)butyl]thiourea?
The InChIKey is NIQGFWFRJZWWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4S2/c24-18(22-16-10-4-1-2-5-11-16)20-14-8-9-15-21-19(25)23-17-12-6-3-7-13-17/h16-17H,1-15H2,(H2,20,22,24)(H2,21,23,25).
What are the key properties of 1-cycloheptyl-3-[4-(cyclohexylcarbamothioylamino)butyl]thiourea?
1-cycloheptyl-3-[4-(cyclohexylcarbamothioylamino)butyl]thiourea has a molecular weight of 384.66 g/mol, XLogP of 3.75, 7 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-3-[4-(cyclohexylcarbamothioylamino)butyl]thiourea is sourced from PubChem (CID 131972404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).