1-amino-3-[[1-(difluoromethyl)cyclopropyl]methyl]thiourea

C6H11F2N3S — CID 164651905

IUPAC1-amino-3-[[1-(difluoromethyl)cyclopropyl]methyl]thiourea
SMILESNNC(=S)NCC1(C(F)F)CC1
InChIInChI=1S/C6H11F2N3S/c7-4(8)6(1-2-6)3-10-5(12)11-9/h4H,1-3,9H2,(H2,10,11,12)
InChIKeyYMQSSNFEJMRANZ-UHFFFAOYSA-N
MW195.24 g/mol
LogP0.37
Rot. Bonds3

About 1-amino-3-[[1-(difluoromethyl)cyclopropyl]methyl]thiourea

1-amino-3-[[1-(difluoromethyl)cyclopropyl]methyl]thiourea (PubChem CID 164651905) has the molecular formula C6H11F2N3S and a molecular weight of 195.24 g/mol. Its IUPAC name is 1-amino-3-[[1-(difluoromethyl)cyclopropyl]methyl]thiourea.

Molecular Properties

Compound Name1-amino-3-[[1-(difluoromethyl)cyclopropyl]methyl]thiourea
PubChem CID164651905
Molecular FormulaC6H11F2N3S
Molecular Weight195.24 g/mol
Exact Mass195.06
IUPAC Name1-amino-3-[[1-(difluoromethyl)cyclopropyl]methyl]thiourea
SMILESNNC(=S)NCC1(C(F)F)CC1
InChIInChI=1S/C6H11F2N3S/c7-4(8)6(1-2-6)3-10-5(12)11-9/h4H,1-3,9H2,(H2,10,11,12)
InChIKeyYMQSSNFEJMRANZ-UHFFFAOYSA-N
XLogP0.37
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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-Amino-3-(3,3,3-trifluoropropyl)thiourea
CID 63227135
1-Amino-3-(4,4,4-trifluorobutyl)thiourea
CID 115520715
1-Amino-3-(3,3-difluorobutyl)thiourea
CID 130782605
1-Amino-3-[(1-methylcyclopropyl)methyl]thiourea
CID 105701921

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[[1-(difluoromethyl)cyclopropyl]methyl]thiourea?
The IUPAC name of 1-amino-3-[[1-(difluoromethyl)cyclopropyl]methyl]thiourea (CID 164651905) is 1-amino-3-[[1-(difluoromethyl)cyclopropyl]methyl]thiourea.
What is the SMILES notation for 1-amino-3-[[1-(difluoromethyl)cyclopropyl]methyl]thiourea?
The canonical SMILES for 1-amino-3-[[1-(difluoromethyl)cyclopropyl]methyl]thiourea is NNC(=S)NCC1(C(F)F)CC1.
What is the InChIKey of 1-amino-3-[[1-(difluoromethyl)cyclopropyl]methyl]thiourea?
The InChIKey is YMQSSNFEJMRANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F2N3S/c7-4(8)6(1-2-6)3-10-5(12)11-9/h4H,1-3,9H2,(H2,10,11,12).
What are the key properties of 1-amino-3-[[1-(difluoromethyl)cyclopropyl]methyl]thiourea?
1-amino-3-[[1-(difluoromethyl)cyclopropyl]methyl]thiourea has a molecular weight of 195.24 g/mol, XLogP of 0.37, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[[1-(difluoromethyl)cyclopropyl]methyl]thiourea is sourced from PubChem (CID 164651905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).