1-cyclohexyl-3-(3-methylbutylcarbamothioylamino)thiourea

C13H26N4S2 — CID 8789664

IUPAC1-cyclohexyl-3-(3-methylbutylcarbamothioylamino)thiourea
SMILESCC(C)CCNC(=S)NNC(=S)NC1CCCCC1
InChIInChI=1S/C13H26N4S2/c1-10(2)8-9-14-12(18)16-17-13(19)15-11-6-4-3-5-7-11/h10-11H,3-9H2,1-2H3,(H2,14,16,18)(H2,15,17,19)
InChIKeyVDCPOCVWXQDPRS-UHFFFAOYSA-N
MW302.51 g/mol
LogP2.21
Rot. Bonds4

About 1-cyclohexyl-3-(3-methylbutylcarbamothioylamino)thiourea

1-cyclohexyl-3-(3-methylbutylcarbamothioylamino)thiourea (PubChem CID 8789664) has the molecular formula C13H26N4S2 and a molecular weight of 302.51 g/mol. Its IUPAC name is 1-cyclohexyl-3-(3-methylbutylcarbamothioylamino)thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-(3-methylbutylcarbamothioylamino)thiourea
PubChem CID8789664
Molecular FormulaC13H26N4S2
Molecular Weight302.51 g/mol
Exact Mass302.16
IUPAC Name1-cyclohexyl-3-(3-methylbutylcarbamothioylamino)thiourea
SMILESCC(C)CCNC(=S)NNC(=S)NC1CCCCC1
InChIInChI=1S/C13H26N4S2/c1-10(2)8-9-14-12(18)16-17-13(19)15-11-6-4-3-5-7-11/h10-11H,3-9H2,1-2H3,(H2,14,16,18)(H2,15,17,19)
InChIKeyVDCPOCVWXQDPRS-UHFFFAOYSA-N
XLogP2.21
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.51
LogP ≤ 52.21
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

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CID 3745753
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n-Cyclohexyl-2,2-dimethylhydrazine-1-carbothioamide
CID 2307646
[(Diethylamino)amino](cyclohexylamino)methane-1-thione
CID 674715
3-Amino-1-(6-methylheptan-2-yl)thiourea
CID 3844907
Piperidine, 1-[[2-[(cyclohexylamino)carbonothioyl]hydrazino]carbonothioyl]-4-methyl-
CID 91732564
1-Cyclohexyl-3-(methylamino)thiourea
CID 12869138
1-Amino-3-cyclohexyl-1-methylthiourea
CID 13626598
1-[2-(Cyclohexyldiazenyl)propan-2-yl]-3-(2-methylbutan-2-ylamino)thiourea
CID 21387054
1-Amino-3-(cyclohexylmethyl)thiourea
CID 43371599
1-Amino-3-(4-aminocyclohexyl)-1-methylthiourea
CID 57559054
1-Amino-3-heptan-2-ylthiourea
CID 61467381

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(3-methylbutylcarbamothioylamino)thiourea?
The IUPAC name of 1-cyclohexyl-3-(3-methylbutylcarbamothioylamino)thiourea (CID 8789664) is 1-cyclohexyl-3-(3-methylbutylcarbamothioylamino)thiourea.
What is the SMILES notation for 1-cyclohexyl-3-(3-methylbutylcarbamothioylamino)thiourea?
The canonical SMILES for 1-cyclohexyl-3-(3-methylbutylcarbamothioylamino)thiourea is CC(C)CCNC(=S)NNC(=S)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-(3-methylbutylcarbamothioylamino)thiourea?
The InChIKey is VDCPOCVWXQDPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4S2/c1-10(2)8-9-14-12(18)16-17-13(19)15-11-6-4-3-5-7-11/h10-11H,3-9H2,1-2H3,(H2,14,16,18)(H2,15,17,19).
What are the key properties of 1-cyclohexyl-3-(3-methylbutylcarbamothioylamino)thiourea?
1-cyclohexyl-3-(3-methylbutylcarbamothioylamino)thiourea has a molecular weight of 302.51 g/mol, XLogP of 2.21, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(3-methylbutylcarbamothioylamino)thiourea is sourced from PubChem (CID 8789664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).