1-(1-carbamothioylcyclohexyl)-3-propan-2-ylurea

C11H21N3OS — CID 61122218

IUPAC1-(1-carbamothioylcyclohexyl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC1(C(N)=S)CCCCC1
InChIInChI=1S/C11H21N3OS/c1-8(2)13-10(15)14-11(9(12)16)6-4-3-5-7-11/h8H,3-7H2,1-2H3,(H2,12,16)(H2,13,14,15)
InChIKeyTYGZMLKEQKQNHN-UHFFFAOYSA-N
MW243.38 g/mol
LogP1.68
Rot. Bonds3

About 1-(1-carbamothioylcyclohexyl)-3-propan-2-ylurea

1-(1-carbamothioylcyclohexyl)-3-propan-2-ylurea (PubChem CID 61122218) has the molecular formula C11H21N3OS and a molecular weight of 243.38 g/mol. Its IUPAC name is 1-(1-carbamothioylcyclohexyl)-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(1-carbamothioylcyclohexyl)-3-propan-2-ylurea
PubChem CID61122218
Molecular FormulaC11H21N3OS
Molecular Weight243.38 g/mol
Exact Mass243.14
IUPAC Name1-(1-carbamothioylcyclohexyl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC1(C(N)=S)CCCCC1
InChIInChI=1S/C11H21N3OS/c1-8(2)13-10(15)14-11(9(12)16)6-4-3-5-7-11/h8H,3-7H2,1-2H3,(H2,12,16)(H2,13,14,15)
InChIKeyTYGZMLKEQKQNHN-UHFFFAOYSA-N
XLogP1.68
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-carbamothioylcyclohexyl)-3-propan-2-ylurea?
The IUPAC name of 1-(1-carbamothioylcyclohexyl)-3-propan-2-ylurea (CID 61122218) is 1-(1-carbamothioylcyclohexyl)-3-propan-2-ylurea.
What is the SMILES notation for 1-(1-carbamothioylcyclohexyl)-3-propan-2-ylurea?
The canonical SMILES for 1-(1-carbamothioylcyclohexyl)-3-propan-2-ylurea is CC(C)NC(=O)NC1(C(N)=S)CCCCC1.
What is the InChIKey of 1-(1-carbamothioylcyclohexyl)-3-propan-2-ylurea?
The InChIKey is TYGZMLKEQKQNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3OS/c1-8(2)13-10(15)14-11(9(12)16)6-4-3-5-7-11/h8H,3-7H2,1-2H3,(H2,12,16)(H2,13,14,15).
What are the key properties of 1-(1-carbamothioylcyclohexyl)-3-propan-2-ylurea?
1-(1-carbamothioylcyclohexyl)-3-propan-2-ylurea has a molecular weight of 243.38 g/mol, XLogP of 1.68, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-carbamothioylcyclohexyl)-3-propan-2-ylurea is sourced from PubChem (CID 61122218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).