1-(2,4-difluorophenyl)-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea

C15H20F2N4S2 — CID 8654321

IUPAC1-(2,4-difluorophenyl)-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea
SMILESC[C@@H]1CCCC[C@H]1NC(=S)NNC(=S)Nc1ccc(F)cc1F
InChIInChI=1S/C15H20F2N4S2/c1-9-4-2-3-5-12(9)18-14(22)20-21-15(23)19-13-7-6-10(16)8-11(13)17/h6-9,12H,2-5H2,1H3,(H2,18,20,22)(H2,19,21,23)/t9-,12-/m1/s1
InChIKeyMVXNCUDIVUXZPE-BXKDBHETSA-N
MW358.48 g/mol
LogP3.21
Rot. Bonds2

About 1-(2,4-difluorophenyl)-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea

1-(2,4-difluorophenyl)-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea (PubChem CID 8654321) has the molecular formula C15H20F2N4S2 and a molecular weight of 358.48 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea
PubChem CID8654321
Molecular FormulaC15H20F2N4S2
Molecular Weight358.48 g/mol
Exact Mass358.11
IUPAC Name1-(2,4-difluorophenyl)-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea
SMILESC[C@@H]1CCCC[C@H]1NC(=S)NNC(=S)Nc1ccc(F)cc1F
InChIInChI=1S/C15H20F2N4S2/c1-9-4-2-3-5-12(9)18-14(22)20-21-15(23)19-13-7-6-10(16)8-11(13)17/h6-9,12H,2-5H2,1H3,(H2,18,20,22)(H2,19,21,23)/t9-,12-/m1/s1
InChIKeyMVXNCUDIVUXZPE-BXKDBHETSA-N
XLogP3.21
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.21
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

1-(2,5-difluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8668974
1-(2-chloro-4-fluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8669085
1-(2,4-dimethylphenyl)-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea
CID 8617074
1-(5-chloro-2-fluorophenyl)-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 8677328
1-(2,4-dichlorophenyl)-3-(2-methylcyclohexyl)thiourea
CID 4020555
1-(3,4-difluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8669123
2-(2,4-difluorophenyl)-N-(2-methylcyclohexyl)acetamide
CID 110488908
1-(3-chloro-4-fluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8625546
1-(3-chloro-2-fluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8788556
1-(2,4-difluorophenyl)-3-methylthiourea
CID 2729992
1-[[2-(2-fluorophenoxy)acetyl]amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 11932537
1-[[2-(2-fluorophenoxy)acetyl]amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8728397

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea (CID 8654321) is 1-(2,4-difluorophenyl)-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea is C[C@@H]1CCCC[C@H]1NC(=S)NNC(=S)Nc1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea?
The InChIKey is MVXNCUDIVUXZPE-BXKDBHETSA-N. The full InChI is InChI=1S/C15H20F2N4S2/c1-9-4-2-3-5-12(9)18-14(22)20-21-15(23)19-13-7-6-10(16)8-11(13)17/h6-9,12H,2-5H2,1H3,(H2,18,20,22)(H2,19,21,23)/t9-,12-/m1/s1.
What are the key properties of 1-(2,4-difluorophenyl)-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea?
1-(2,4-difluorophenyl)-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea has a molecular weight of 358.48 g/mol, XLogP of 3.21, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea is sourced from PubChem (CID 8654321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).