1-(5-bromo-2-pyridinyl)-3-[(1S)-1-(4-chlorophenyl)ethyl]thiourea

C14H13BrClN3S — CID 100564008

IUPAC1-(5-bromo-2-pyridinyl)-3-[(1S)-1-(4-chlorophenyl)ethyl]thiourea
SMILESC[C@H](NC(=S)Nc1ccc(Br)cn1)c1ccc(Cl)cc1
InChIInChI=1S/C14H13BrClN3S/c1-9(10-2-5-12(16)6-3-10)18-14(20)19-13-7-4-11(15)8-17-13/h2-9H,1H3,(H2,17,18,19,20)/t9-/m0/s1
InChIKeyKRCGASZMWMWMQP-VIFPVBQESA-N
MW370.70 g/mol
LogP4.55
Rot. Bonds3

About 1-(5-bromo-2-pyridinyl)-3-[(1S)-1-(4-chlorophenyl)ethyl]thiourea

1-(5-bromo-2-pyridinyl)-3-[(1S)-1-(4-chlorophenyl)ethyl]thiourea (PubChem CID 100564008) has the molecular formula C14H13BrClN3S and a molecular weight of 370.70 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-[(1S)-1-(4-chlorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-[(1S)-1-(4-chlorophenyl)ethyl]thiourea
PubChem CID100564008
Molecular FormulaC14H13BrClN3S
Molecular Weight370.70 g/mol
Exact Mass368.97
IUPAC Name1-(5-bromo-2-pyridinyl)-3-[(1S)-1-(4-chlorophenyl)ethyl]thiourea
SMILESC[C@H](NC(=S)Nc1ccc(Br)cn1)c1ccc(Cl)cc1
InChIInChI=1S/C14H13BrClN3S/c1-9(10-2-5-12(16)6-3-10)18-14(20)19-13-7-4-11(15)8-17-13/h2-9H,1H3,(H2,17,18,19,20)/t9-/m0/s1
InChIKeyKRCGASZMWMWMQP-VIFPVBQESA-N
XLogP4.55
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.70
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[(5-bromo-2-pyridinyl)carbamothioylamino]-3-(4-chlorophenyl)propanoic acid
CID 100570925
3-[(5-bromo-2-pyridinyl)carbamothioylamino]-3-(4-chlorophenyl)propanoic acid
CID 133203527
1-(5-bromo-2-pyridinyl)-3-[(4-chlorophenyl)methyl]thiourea
CID 2209123
N-(5-bromo-2-pyridinyl)-2,2-bis(4-chlorophenyl)acetamide
CID 66848488
1-(5-bromo-2-pyridinyl)-3-(1-pyrrolidin-1-ylethyl)thiourea
CID 23500897
N-(5-bromo-2-pyridinyl)-4-propan-2-ylbenzamide
CID 60522017
1-(4-chlorophenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea
CID 84836162
N-[(5-bromo-2-pyridinyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 1345680
1-(5-chloro-4-methyl-2-pyridinyl)-3-(1-phenylethyl)thiourea
CID 133149872
1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-fluorophenyl)thiourea
CID 8676542
1-(3-bromo-5-chloro-2-pyridinyl)-3-(1-phenylethyl)thiourea
CID 127066890
1-(5-bromo-2-pyridinyl)-3-propylthiourea
CID 17254872

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[(1S)-1-(4-chlorophenyl)ethyl]thiourea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[(1S)-1-(4-chlorophenyl)ethyl]thiourea (CID 100564008) is 1-(5-bromo-2-pyridinyl)-3-[(1S)-1-(4-chlorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-[(1S)-1-(4-chlorophenyl)ethyl]thiourea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-[(1S)-1-(4-chlorophenyl)ethyl]thiourea is C[C@H](NC(=S)Nc1ccc(Br)cn1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-[(1S)-1-(4-chlorophenyl)ethyl]thiourea?
The InChIKey is KRCGASZMWMWMQP-VIFPVBQESA-N. The full InChI is InChI=1S/C14H13BrClN3S/c1-9(10-2-5-12(16)6-3-10)18-14(20)19-13-7-4-11(15)8-17-13/h2-9H,1H3,(H2,17,18,19,20)/t9-/m0/s1.
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-[(1S)-1-(4-chlorophenyl)ethyl]thiourea?
1-(5-bromo-2-pyridinyl)-3-[(1S)-1-(4-chlorophenyl)ethyl]thiourea has a molecular weight of 370.70 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-[(1S)-1-(4-chlorophenyl)ethyl]thiourea is sourced from PubChem (CID 100564008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).